3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C30H37NO4S — CID 68687740

IUPAC3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C(C)C)c1
InChIInChI=1S/C30H37NO4S/c1-19(2)25-17-27(20(3)4)29(28(18-25)21(5)6)36(34,35)31-26-12-8-10-23(16-26)14-13-22-9-7-11-24(15-22)30(32)33/h7-12,15-21,31H,13-14H2,1-6H3,(H,32,33)
InChIKeyPSFANZHXTUHSPB-UHFFFAOYSA-N
MW507.70 g/mol
LogP7.34
Rot. Bonds10

About 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68687740) has the molecular formula C30H37NO4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68687740
Molecular FormulaC30H37NO4S
Molecular Weight507.70 g/mol
Exact Mass507.24
IUPAC Name3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C(C)C)c1
InChIInChI=1S/C30H37NO4S/c1-19(2)25-17-27(20(3)4)29(28(18-25)21(5)6)36(34,35)31-26-12-8-10-23(16-26)14-13-22-9-7-11-24(15-22)30(32)33/h7-12,15-21,31H,13-14H2,1-6H3,(H,32,33)
InChIKeyPSFANZHXTUHSPB-UHFFFAOYSA-N
XLogP7.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]benzamide
CID 3874725
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
N-[4-(hydroxymethyl)phenyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4677892
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688304
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
3-(phenylsulfamoyl)-4-propan-2-ylbenzoic acid
CID 56797596
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 68687740) is 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(CCc3cccc(C(=O)O)c3)c2)c(C(C)C)c1.
What is the InChIKey of 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is PSFANZHXTUHSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4S/c1-19(2)25-17-27(20(3)4)29(28(18-25)21(5)6)36(34,35)31-26-12-8-10-23(16-26)14-13-22-9-7-11-24(15-22)30(32)33/h7-12,15-21,31H,13-14H2,1-6H3,(H,32,33).
What are the key properties of 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 507.70 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68687740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).